3,4,4,6,6-pentamethylcyclohept-2-en-1-one

C12H20O — CID 145158727

IUPAC3,4,4,6,6-pentamethylcyclohept-2-en-1-one
SMILESCC1=CC(=O)CC(C)(C)CC1(C)C
InChIInChI=1S/C12H20O/c1-9-6-10(13)7-11(2,3)8-12(9,4)5/h6H,7-8H2,1-5H3
InChIKeyLXQGTZFMWHRKMR-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.35
Rot. Bonds

About 3,4,4,6,6-pentamethylcyclohept-2-en-1-one

3,4,4,6,6-pentamethylcyclohept-2-en-1-one (PubChem CID 145158727) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 3,4,4,6,6-pentamethylcyclohept-2-en-1-one.

Molecular Properties

Compound Name3,4,4,6,6-pentamethylcyclohept-2-en-1-one
PubChem CID145158727
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name3,4,4,6,6-pentamethylcyclohept-2-en-1-one
SMILESCC1=CC(=O)CC(C)(C)CC1(C)C
InChIInChI=1S/C12H20O/c1-9-6-10(13)7-11(2,3)8-12(9,4)5/h6H,7-8H2,1-5H3
InChIKeyLXQGTZFMWHRKMR-UHFFFAOYSA-N
XLogP3.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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6,6-dimethylcyclohept-2-ene-1,4-dione
CID 70336025
3,5,5-trimethylcyclohex-2-en-1-one;urea
CID 21282221
3-amino-5,5-dimethylcyclohex-2-en-1-one;hydrobromide
CID 67510926
cyanic acid;3,5,5-trimethylcyclohex-2-en-1-one
CID 146255597
3,5,5-trimethylcyclohex-2-en-1-one;3,3,5-trimethyl-5-trimethylstannylcyclohexan-1-one
CID 162127100
bis(1,1-dimethylurea);3,5,5-trimethylcyclohex-2-en-1-one
CID 126674135
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chlorobenzene;3,5,5-trimethylcyclohex-2-en-1-one
CID 67926193

Frequently Asked Questions

What is the IUPAC name of 3,4,4,6,6-pentamethylcyclohept-2-en-1-one?
The IUPAC name of 3,4,4,6,6-pentamethylcyclohept-2-en-1-one (CID 145158727) is 3,4,4,6,6-pentamethylcyclohept-2-en-1-one.
What is the SMILES notation for 3,4,4,6,6-pentamethylcyclohept-2-en-1-one?
The canonical SMILES for 3,4,4,6,6-pentamethylcyclohept-2-en-1-one is CC1=CC(=O)CC(C)(C)CC1(C)C.
What is the InChIKey of 3,4,4,6,6-pentamethylcyclohept-2-en-1-one?
The InChIKey is LXQGTZFMWHRKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-9-6-10(13)7-11(2,3)8-12(9,4)5/h6H,7-8H2,1-5H3.
What are the key properties of 3,4,4,6,6-pentamethylcyclohept-2-en-1-one?
3,4,4,6,6-pentamethylcyclohept-2-en-1-one has a molecular weight of 180.29 g/mol, XLogP of 3.35, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4,6,6-pentamethylcyclohept-2-en-1-one is sourced from PubChem (CID 145158727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).